Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

石墨烯基复合材料应用于光电二氧化碳还原的基本原理，研究进展和发展前景

In response to aggravated fossil resources consuming and greenhouse effect, CO₂ reduction has become a globally important scientific issue because this method can be used to produce value-added feedstock for application in alternative energy supply. Photoelectrocatalysis, achieved by combining optical energy and external electrical bias, is a feasible and promising system for CO₂ reduction. In particular, applying graphene in tuning photoelectrochemical CO₂ reduction has aroused considerable attention because graphene is advantageous for enhancing CO₂ adsorption, facilitating electrons transfer, and thus optimizing the performance of graphene-based composite electrodes. In this review, we elaborate the fundamental principle, basic preparation methods, and recent progress in developing a variety of graphene-based composite electrodes for photoelectrochemical reduction of CO₂ into solar fuels and chemicals. We also present a perspective on the opportunities and challenges for future research in this booming area and highlight the potential evolution strategies for advancing the research on photoelectrochemical CO₂ reduction.     

Bioactive Chemical Constituents of Cercis chinensis

Chemistry of Natural Compounds -     

Modeling the Effect of Injection Molding Process Parameters on Warpage Using Neural Network Theory

A back propagation artificial neural network (BPANN) prediction model for warpage of injection-molded polypropylene was developed based on an orthogonal design method. The BPANN model was trained by the input and output data obtained from the moldflow software platform simulations. It is proved that the BPANN model can predict the warpage with reasonable accuracy. Utilizing the BPANN model, the effects of the process parameters, packing pressure (Pp), melt temperature (T_me), mold temperature (T_mo), packing time (t_p), cooling time (t_c), and fill pressure (p_f), on the warpage were investigated. The most important process parameter affecting the warpage was Pp, and the second most important was T_me. The rest of the process parameters, T_mo, t_p, t_c, and p_f, were found to be relatively less influential. Warpage increased with elevating T_mo. In contrast, an increase in Pp and T_me caused the warpage to decrease.     

Structure and magnetostriction of Tb0.4Nd0.6(Fe0.8Co0.2) x alloys

Structural, magnetic and magnetostrictive properties of Tb_0.4Nd_0.6(Fe_0.8Co_0.2) _x (1.50 ≤ x ≤ 1.90) alloys have been investigated by means of X-ray diffraction (XRD), a vibrating sample magnetometer and a standard strain technique. XRD analysis shows the presence of single Laves phase with a cubic MgCu₂-type structure for the high Nd content alloy around the composition of x = 1.80, which tends to be formed by curing at relatively low annealing temperature. The easy direction of magnetization at room temperature is observed toward <111> axis, accompanied by a rhombohedral distortion with a large spontaneous magnetostriction λ₁₁₁. An optimized effect on the linear anisotropic magnetostriction, 360 ppm at 3 kOe, was observed for the high Nd content Tb_0.4Nd_0.6(Fe_0.8Co_0.2)_1.80 alloy, which can be attributed to its single Laves phase, the large λ₁₁₁ (~1,520 ppm) of the MgCu₂-type (Tb,Nd)(Fe,Co)₂ phase and the good soft magnetic behaviors.     

Synthesis and characterization of degradable hyperbranched poly(2‐ethyl‐2‐oxazoline)

Hyperbranched poly(2‐ethyl‐2‐oxazoline) was synthesized by a combination of cationic ring‐opening polymerization and the oxidation of thiol to disulfide groups. A three‐arm star poly(2‐ethyl‐2‐oxazoline) (PEtOx) was first synthesized using 1,3,5‐tris(bromomethyl) benzene as an initiator. The star PEtOx was end‐capped with potassium ethyl xanthate. Similarly, a linear PEtOx was synthesized and end‐capped with potassium ethyl xanthate using benzyl bromide as an initiator. Hyperbranched PEtOx was then obtained by in situ cleaving and subsequent oxidation of the star PEtOx and linear PEtOx mixture with n‐butylamine as both a cleaving agent and a base in tetrahydrofuran. The linear PEtOx was used to prevent the formation of gel. The hyperbranched PEtOx can be cleaved with dithiothreitol to trithiol and monothiol polymer. The hyperbranched PEtOx shows no remaining thiols using Ellman's assay. The resulting hyperbranched PEtOx was hydrolyzed to a novel hyperbranched polyethyleneimine with degradable disulfide linkages. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 2030–2037     

Multiplicity of positive solutions for a critical quasilinear elliptic system with concave and convex nonlinearities

In this paper, by using the Lusternik–Schnirelmann category, we obtain a multiplicity result for a quasilinear elliptic system with both concave and convex nonlinearities and critical growth terms in bounded domains.